element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 09:52:01 -148.104186 0.1856 BFGS: 1 09:52:01 -148.119151 0.1837 BFGS: 2 09:52:01 -148.192200 0.1654 BFGS: 3 09:52:01 -148.204395 0.1648 BFGS: 4 09:52:01 -148.289002 0.1684 BFGS: 5 09:52:01 -148.339179 0.1769 BFGS: 6 09:52:01 -148.358568 0.1838 BFGS: 7 09:52:01 -148.377516 0.1897 BFGS: 8 09:52:01 -148.408048 0.1973 BFGS: 9 09:52:01 -148.432384 0.2005 BFGS: 10 09:52:02 -148.450303 0.1993 BFGS: 11 09:52:02 -148.463952 0.1963 BFGS: 12 09:52:02 -148.481384 0.1927 BFGS: 13 09:52:02 -148.503561 0.1904 BFGS: 14 09:52:02 -148.523476 0.1907 BFGS: 15 09:52:02 -148.541359 0.1925 BFGS: 16 09:52:02 -148.557386 0.1942 BFGS: 17 09:52:02 -148.573272 0.1951 BFGS: 18 09:52:02 -148.590266 0.1950 BFGS: 19 09:52:02 -148.608541 0.1941 BFGS: 20 09:52:02 -148.627817 0.1926 BFGS: 21 09:52:02 -148.647729 0.1907 BFGS: 22 09:52:02 -148.667949 0.1885 BFGS: 23 09:52:02 -148.688241 0.1861 BFGS: 24 09:52:02 -148.708366 0.1836 BFGS: 25 09:52:02 -148.728182 0.1810 BFGS: 26 09:52:02 -148.747604 0.1783 BFGS: 27 09:52:02 -148.766585 0.1756 BFGS: 28 09:52:02 -148.785107 0.1757 BFGS: 29 09:52:02 -148.803164 0.1750 BFGS: 30 09:52:02 -148.820762 0.1734 BFGS: 31 09:52:02 -148.837912 0.1712 BFGS: 32 09:52:02 -148.854624 0.1683 BFGS: 33 09:52:02 -148.870912 0.1649 BFGS: 34 09:52:02 -148.886783 0.1611 BFGS: 35 09:52:02 -148.902240 0.1569 BFGS: 36 09:52:02 -148.917301 0.1523 BFGS: 37 09:52:02 -148.932040 0.1480 BFGS: 38 09:52:02 -148.946406 0.1452 BFGS: 39 09:52:02 -148.960390 0.1423 BFGS: 40 09:52:02 -148.974053 0.1394 BFGS: 41 09:52:02 -148.987341 0.1364 BFGS: 42 09:52:02 -149.000226 0.1336 BFGS: 43 09:52:02 -149.012690 0.1311 BFGS: 44 09:52:02 -149.024780 0.1279 BFGS: 45 09:52:02 -149.036500 0.1241 BFGS: 46 09:52:02 -149.047809 0.1208 BFGS: 47 09:52:02 -149.058723 0.1175 BFGS: 48 09:52:02 -149.069231 0.1141 BFGS: 49 09:52:02 -149.079335 0.1107 BFGS: 50 09:52:02 -149.089036 0.1073 BFGS: 51 09:52:02 -149.098351 0.1039 BFGS: 52 09:52:02 -149.107328 0.1004 BFGS: 53 09:52:02 -149.115984 0.0969 BFGS: 54 09:52:02 -149.124361 0.0934 BFGS: 55 09:52:02 -149.132510 0.0899 BFGS: 56 09:52:02 -149.140500 0.0935 BFGS: 57 09:52:02 -149.148413 0.0992 BFGS: 58 09:52:02 -149.156342 0.1053 BFGS: 59 09:52:02 -149.164398 0.1115 BFGS: 60 09:52:02 -149.172733 0.1175 BFGS: 61 09:52:02 -149.181524 0.1229 BFGS: 62 09:52:02 -149.190992 0.1274 BFGS: 63 09:52:02 -149.201428 0.1303 BFGS: 64 09:52:02 -149.213230 0.1305 BFGS: 65 09:52:03 -149.227102 0.1262 BFGS: 66 09:52:03 -149.244555 0.1243 BFGS: 67 09:52:03 -149.259661 0.1161 BFGS: 68 09:52:03 -149.276320 0.0957 BFGS: 69 09:52:03 -149.288507 0.0824 BFGS: 70 09:52:03 -149.299753 0.0676 BFGS: 71 09:52:03 -149.306840 0.0635 BFGS: 72 09:52:03 -149.313980 0.0604 BFGS: 73 09:52:03 -149.319593 0.0589 BFGS: 74 09:52:03 -149.324675 0.0615 BFGS: 75 09:52:03 -149.329455 0.0637 BFGS: 76 09:52:03 -149.334021 0.0647 BFGS: 77 09:52:03 -149.338432 0.0649 BFGS: 78 09:52:03 -149.342730 0.0645 BFGS: 79 09:52:03 -149.346963 0.0633 BFGS: 80 09:52:03 -149.351191 0.0614 BFGS: 81 09:52:03 -149.355496 0.0613 BFGS: 82 09:52:03 -149.359978 0.0655 BFGS: 83 09:52:03 -149.364766 0.0695 BFGS: 84 09:52:03 -149.370039 0.0730 BFGS: 85 09:52:03 -149.376051 0.0758 BFGS: 86 09:52:03 -149.383209 0.0773 BFGS: 87 09:52:03 -149.392309 0.0838 BFGS: 88 09:52:03 -149.404638 0.0894 BFGS: 89 09:52:03 -149.412864 0.0759 BFGS: 90 09:52:03 -149.419687 0.0569 BFGS: 91 09:52:03 -149.424974 0.0498 BFGS: 92 09:52:03 -149.429397 0.0419 BFGS: 93 09:52:03 -149.432030 0.0428 BFGS: 94 09:52:03 -149.434244 0.0471 BFGS: 95 09:52:03 -149.436531 0.0474 BFGS: 96 09:52:03 -149.438121 0.0445 BFGS: 97 09:52:03 -149.439325 0.0392 BFGS: 98 09:52:03 -149.440228 0.0312 BFGS: 99 09:52:03 -149.440860 0.0218 BFGS: 100 09:52:03 -149.441503 0.0160 BFGS: 101 09:52:03 -149.442344 0.0164 BFGS: 102 09:52:03 -149.442787 0.0164 BFGS: 103 09:52:03 -149.443011 0.0145 BFGS: 104 09:52:03 -149.443198 0.0141 BFGS: 105 09:52:03 -149.443488 0.0140 BFGS: 106 09:52:03 -149.443859 0.0157 BFGS: 107 09:52:03 -149.444270 0.0195 BFGS: 108 09:52:03 -149.444688 0.0193 BFGS: 109 09:52:03 -149.445163 0.0181 BFGS: 110 09:52:03 -149.445709 0.0193 BFGS: 111 09:52:03 -149.446245 0.0200 BFGS: 112 09:52:03 -149.446697 0.0200 BFGS: 113 09:52:03 -149.447089 0.0203 BFGS: 114 09:52:03 -149.447479 0.0198 BFGS: 115 09:52:03 -149.447872 0.0202 BFGS: 116 09:52:03 -149.448219 0.0208 BFGS: 117 09:52:03 -149.448513 0.0214 BFGS: 118 09:52:03 -149.448798 0.0217 BFGS: 119 09:52:03 -149.449084 0.0216 BFGS: 120 09:52:04 -149.449325 0.0210 BFGS: 121 09:52:04 -149.449501 0.0202 BFGS: 122 09:52:04 -149.449638 0.0195 BFGS: 123 09:52:04 -149.449760 0.0192 BFGS: 124 09:52:04 -149.449872 0.0191 BFGS: 125 09:52:04 -149.449975 0.0194 BFGS: 126 09:52:04 -149.450083 0.0198 BFGS: 127 09:52:04 -149.450214 0.0202 BFGS: 128 09:52:04 -149.450374 0.0203 BFGS: 129 09:52:04 -149.450544 0.0202 BFGS: 130 09:52:04 -149.450705 0.0197 BFGS: 131 09:52:04 -149.450852 0.0192 BFGS: 132 09:52:04 -149.450996 0.0187 BFGS: 133 09:52:04 -149.451139 0.0184 BFGS: 134 09:52:04 -149.451262 0.0182 BFGS: 135 09:52:04 -149.451352 0.0182 BFGS: 136 09:52:04 -149.451426 0.0181 BFGS: 137 09:52:04 -149.451517 0.0179 BFGS: 138 09:52:04 -149.451665 0.0171 BFGS: 139 09:52:04 -149.451904 0.0157 BFGS: 140 09:52:04 -149.452226 0.0185 BFGS: 141 09:52:04 -149.452542 0.0186 BFGS: 142 09:52:04 -149.452765 0.0144 BFGS: 143 09:52:04 -149.452908 0.0114 BFGS: 144 09:52:04 -149.453011 0.0092 BFGS: 145 09:52:04 -149.453091 0.0092 BFGS: 146 09:52:04 -149.453160 0.0096 BFGS: 147 09:52:04 -149.453241 0.0101 BFGS: 148 09:52:04 -149.453351 0.0105 BFGS: 149 09:52:04 -149.453480 0.0105 BFGS: 150 09:52:04 -149.453592 0.0099 BFGS: 151 09:52:04 -149.453677 0.0093 BFGS: 152 09:52:04 -149.453763 0.0093 BFGS: 153 09:52:04 -149.453879 0.0103 BFGS: 154 09:52:04 -149.454030 0.0120 BFGS: 155 09:52:04 -149.454202 0.0128 BFGS: 156 09:52:04 -149.454380 0.0132 BFGS: 157 09:52:04 -149.454554 0.0118 BFGS: 158 09:52:04 -149.454692 0.0078 BFGS: 159 09:52:04 -149.454770 0.0069 BFGS: 160 09:52:04 -149.454812 0.0067 BFGS: 161 09:52:04 -149.454849 0.0068 BFGS: 162 09:52:04 -149.454895 0.0067 BFGS: 163 09:52:04 -149.454943 0.0062 BFGS: 164 09:52:04 -149.454986 0.0064 BFGS: 165 09:52:04 -149.455026 0.0057 BFGS: 166 09:52:04 -149.455074 0.0049 BFGS: 167 09:52:04 -149.455131 0.0045 BFGS: 168 09:52:05 -149.455179 0.0052 BFGS: 169 09:52:05 -149.455207 0.0054 BFGS: 170 09:52:05 -149.455224 0.0041 BFGS: 171 09:52:05 -149.455237 0.0041 BFGS: 172 09:52:05 -149.455247 0.0040 BFGS: 173 09:52:05 -149.455253 0.0038 BFGS: 174 09:52:05 -149.455256 0.0036 BFGS: 175 09:52:05 -149.455260 0.0035 BFGS: 176 09:52:05 -149.455264 0.0035 BFGS: 177 09:52:05 -149.455267 0.0036 BFGS: 178 09:52:05 -149.455270 0.0038 BFGS: 179 09:52:05 -149.455272 0.0039 BFGS: 180 09:52:05 -149.455276 0.0040 BFGS: 181 09:52:05 -149.455279 0.0041 BFGS: 182 09:52:05 -149.455285 0.0041 BFGS: 183 09:52:05 -149.455294 0.0041 BFGS: 184 09:52:05 -149.455311 0.0042 BFGS: 185 09:52:05 -149.455339 0.0051 BFGS: 186 09:52:05 -149.455374 0.0053 BFGS: 187 09:52:05 -149.455404 0.0052 BFGS: 188 09:52:05 -149.455426 0.0049 BFGS: 189 09:52:05 -149.455451 0.0043 BFGS: 190 09:52:05 -149.455485 0.0041 BFGS: 191 09:52:05 -149.455523 0.0050 BFGS: 192 09:52:05 -149.455549 0.0044 BFGS: 193 09:52:05 -149.455561 0.0028 BFGS: 194 09:52:05 -149.455567 0.0019 BFGS: 195 09:52:05 -149.455572 0.0015 BFGS: 196 09:52:05 -149.455574 0.0014 BFGS: 197 09:52:05 -149.455575 0.0013 BFGS: 198 09:52:05 -149.455577 0.0012 BFGS: 199 09:52:05 -149.455580 0.0016 BFGS: 200 09:52:05 -149.455585 0.0022 BFGS: 201 09:52:05 -149.455592 0.0028 BFGS: 202 09:52:05 -149.455599 0.0029 BFGS: 203 09:52:05 -149.455606 0.0023 BFGS: 204 09:52:05 -149.455610 0.0014 BFGS: 205 09:52:05 -149.455612 0.0008 BFGS: 206 09:52:05 -149.455612 0.0006 BFGS: 207 09:52:05 -149.455612 0.0003 BFGS: 208 09:52:05 -149.455612 0.0001 BFGS: 209 09:52:05 -149.455612 0.0001 BFGS: 210 09:52:05 -149.455612 0.0000 BFGS: 211 09:52:05 -149.455612 0.0000 BFGS: 212 09:52:05 -149.455612 0.0000 BFGS: 213 09:52:05 -149.455612 0.0000 BFGS: 214 09:52:05 -149.455612 0.0000 BFGS: 215 09:52:05 -149.455612 0.0000 BFGS: 216 09:52:05 -149.455612 0.0000 BFGS: 217 09:52:05 -149.455612 0.0000 BFGS: 218 09:52:05 -149.455612 0.0000 BFGS: 219 09:52:05 -149.455612 0.0000 BFGS: 220 09:52:06 -149.455612 0.0000 BFGS: 221 09:52:06 -149.455612 0.0000 BFGS: 222 09:52:06 -149.455612 0.0000 BFGS: 223 09:52:06 -149.455612 0.0000 BFGS: 224 09:52:06 -149.455612 0.0000 BFGS: 225 09:52:06 -149.455612 0.0000 BFGS: 226 09:52:06 -149.455612 0.0000 BFGS: 227 09:52:06 -149.455612 0.0000 BFGS: 228 09:52:06 -149.455612 0.0000 BFGS: 229 09:52:06 -149.455612 0.0000 Minimization converged after 229 steps. Maximum force component: 7.655149526428207e-09 eV/Angstrom Maximum stress component: 1.543454776445574e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.79843569e-02 5.01700097e-35 0.00000000e+00] [9.02015643e-01 0.00000000e+00 0.00000000e+00] [5.97984357e-01 5.00000000e-01 0.00000000e+00] [4.02015643e-01 5.00000000e-01 0.00000000e+00] [2.98074938e-01 0.00000000e+00 1.04307538e-35] [7.01925062e-01 3.05509181e-36 0.00000000e+00] [7.98074938e-01 5.00000000e-01 1.64304725e-35] [2.01925062e-01 5.00000000e-01 2.75960518e-36] [1.74337224e-16 2.11228510e-01 5.00000000e-01] [1.74337224e-16 7.88771490e-01 5.00000000e-01] [5.00000000e-01 7.11228510e-01 5.00000000e-01] [5.00000000e-01 2.88771490e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.74360187e-01] [7.50000000e-01 7.50000000e-01 4.74360187e-01] [7.50000000e-01 2.50000000e-01 5.25639813e-01] [2.50000000e-01 7.50000000e-01 5.25639813e-01] [6.87356348e-01 8.45612290e-01 1.29152030e-01] [3.12643652e-01 1.54387710e-01 1.29152030e-01] [3.12643652e-01 8.45612290e-01 8.70847970e-01] [6.87356348e-01 1.54387710e-01 8.70847970e-01] [1.87356348e-01 3.45612290e-01 1.29152030e-01] [8.12643652e-01 6.54387710e-01 1.29152030e-01] [8.12643652e-01 3.45612290e-01 8.70847970e-01] [1.87356348e-01 6.54387710e-01 8.70847970e-01] [7.01718075e-01 8.87022986e-01 6.30034472e-01] [2.98281925e-01 1.12977014e-01 6.30034472e-01] [2.98281925e-01 8.87022986e-01 3.69965528e-01] [7.01718075e-01 1.12977014e-01 3.69965528e-01] [2.01718075e-01 3.87022986e-01 6.30034472e-01] [7.98281925e-01 6.12977014e-01 6.30034472e-01] [7.98281925e-01 3.87022986e-01 3.69965528e-01] [2.01718075e-01 6.12977014e-01 3.69965528e-01] [6.20981425e-01 7.65883606e-01 4.90499195e-01] [3.79018575e-01 2.34116394e-01 4.90499195e-01] [3.79018575e-01 7.65883606e-01 5.09500805e-01] [6.20981425e-01 2.34116394e-01 5.09500805e-01] [1.20981425e-01 2.65883606e-01 4.90499195e-01] [8.79018575e-01 7.34116394e-01 4.90499195e-01] [8.79018575e-01 2.65883606e-01 5.09500805e-01] [1.20981425e-01 7.34116394e-01 5.09500805e-01] [5.81894078e-01 6.55241404e-01 1.35503693e-01] [4.18105922e-01 3.44758596e-01 1.35503693e-01] [4.18105922e-01 6.55241404e-01 8.64496307e-01] [5.81894078e-01 3.44758596e-01 8.64496307e-01] [8.18940779e-02 1.55241404e-01 1.35503693e-01] [9.18105922e-01 8.44758596e-01 1.35503693e-01] [9.18105922e-01 1.55241404e-01 8.64496307e-01] [8.18940779e-02 8.44758596e-01 8.64496307e-01] [5.99435470e-01 6.14528198e-01 6.34450730e-01] [4.00564530e-01 3.85471802e-01 6.34450730e-01] [4.00564530e-01 6.14528198e-01 3.65549270e-01] [5.99435470e-01 3.85471802e-01 3.65549270e-01] [9.94354702e-02 1.14528198e-01 6.34450730e-01] [9.00564530e-01 8.85471802e-01 6.34450730e-01] [9.00564530e-01 1.14528198e-01 3.65549270e-01] [9.94354702e-02 8.85471802e-01 3.65549270e-01] [1.97918102e-01 1.04675629e-01 9.79336368e-01] [8.02081898e-01 8.95324371e-01 9.79336368e-01] [8.02081898e-01 1.04675629e-01 2.06636318e-02] [1.97918102e-01 8.95324371e-01 2.06636318e-02] [6.97918102e-01 6.04675629e-01 9.79336368e-01] [3.02081898e-01 3.95324371e-01 9.79336368e-01] [3.02081898e-01 6.04675629e-01 2.06636318e-02] [6.97918102e-01 3.95324371e-01 2.06636318e-02] [6.89188396e-01 8.12313481e-01 4.26819629e-01] [3.10811604e-01 1.87686519e-01 4.26819629e-01] [3.10811604e-01 8.12313481e-01 5.73180371e-01] [6.89188396e-01 1.87686519e-01 5.73180371e-01] [1.89188396e-01 3.12313481e-01 4.26819629e-01] [8.10811604e-01 6.87686519e-01 4.26819629e-01] [8.10811604e-01 3.12313481e-01 5.73180371e-01] [1.89188396e-01 6.87686519e-01 5.73180371e-01] [5.75410710e-01 6.86222747e-01 4.38305899e-01] [4.24589290e-01 3.13777253e-01 4.38305899e-01] [4.24589290e-01 6.86222747e-01 5.61694101e-01] [5.75410710e-01 3.13777253e-01 5.61694101e-01] [7.54107103e-02 1.86222747e-01 4.38305899e-01] [9.24589290e-01 8.13777253e-01 4.38305899e-01] [9.24589290e-01 1.86222747e-01 5.61694101e-01] [7.54107103e-02 8.13777253e-01 5.61694101e-01] [1.19137535e-01 9.28668099e-02 9.35110106e-01] [8.80862465e-01 9.07133190e-01 9.35110106e-01] [8.80862465e-01 9.28668099e-02 6.48898939e-02] [1.19137535e-01 9.07133190e-01 6.48898939e-02] [6.19137535e-01 5.92866810e-01 9.35110106e-01] [3.80862465e-01 4.07133190e-01 9.35110106e-01] [3.80862465e-01 5.92866810e-01 6.48898939e-02] [6.19137535e-01 4.07133190e-01 6.48898939e-02] [2.76765195e-01 9.21885734e-02 9.28953554e-01] [7.23234805e-01 9.07811427e-01 9.28953554e-01] [7.23234805e-01 9.21885734e-02 7.10464459e-02] [2.76765195e-01 9.07811427e-01 7.10464459e-02] [7.76765195e-01 5.92188573e-01 9.28953554e-01] [2.23234805e-01 4.07811427e-01 9.28953554e-01] [2.23234805e-01 5.92188573e-01 7.10464459e-02] [7.76765195e-01 4.07811427e-01 7.10464459e-02]] cellpar = Cell([20.04106006075135, 16.196192127428123, 5.0031750320797235]) forces = [[ 5.25446099e-09 0.00000000e+00 0.00000000e+00] [-5.25446099e-09 0.00000000e+00 0.00000000e+00] [ 5.25446099e-09 0.00000000e+00 0.00000000e+00] [-5.25446099e-09 0.00000000e+00 0.00000000e+00] [-1.44991233e-09 0.00000000e+00 -3.08344468e-32] [ 1.44991233e-09 0.00000000e+00 0.00000000e+00] [-1.44991233e-09 0.00000000e+00 0.00000000e+00] [ 1.44991233e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -2.82912908e-10 0.00000000e+00] [ 0.00000000e+00 2.82912908e-10 0.00000000e+00] [ 0.00000000e+00 -2.82912908e-10 0.00000000e+00] [ 0.00000000e+00 2.82912908e-10 0.00000000e+00] [ 0.00000000e+00 -7.98533924e-31 -4.37908670e-09] [-2.47025137e-31 -7.98533924e-31 -4.37908670e-09] [-9.88100549e-31 -1.59706785e-30 4.37908670e-09] [ 0.00000000e+00 -3.19413570e-30 4.37908670e-09] [-1.29582671e-09 -1.68480948e-09 6.87373923e-09] [ 1.29582671e-09 1.68480948e-09 6.87373923e-09] [ 1.29582671e-09 -1.68480948e-09 -6.87373923e-09] [-1.29582671e-09 1.68480948e-09 -6.87373923e-09] [-1.29582671e-09 -1.68480948e-09 6.87373923e-09] [ 1.29582671e-09 1.68480948e-09 6.87373923e-09] [ 1.29582671e-09 -1.68480948e-09 -6.87373923e-09] [-1.29582671e-09 1.68480948e-09 -6.87373923e-09] [-1.19869708e-09 2.84627777e-09 -5.84837288e-09] [ 1.19869708e-09 -2.84627777e-09 -5.84837288e-09] [ 1.19869708e-09 2.84627777e-09 5.84837288e-09] [-1.19869708e-09 -2.84627777e-09 5.84837288e-09] [-1.19869708e-09 2.84627777e-09 -5.84837288e-09] [ 1.19869708e-09 -2.84627777e-09 -5.84837288e-09] [ 1.19869708e-09 2.84627777e-09 5.84837288e-09] [-1.19869708e-09 -2.84627777e-09 5.84837288e-09] [-1.00486548e-09 6.06903070e-10 -1.60757680e-09] [ 1.00486548e-09 -6.06903070e-10 -1.60757680e-09] [ 1.00486548e-09 6.06903070e-10 1.60757680e-09] [-1.00486548e-09 -6.06903070e-10 1.60757680e-09] [-1.00486548e-09 6.06903070e-10 -1.60757680e-09] [ 1.00486548e-09 -6.06903070e-10 -1.60757680e-09] [ 1.00486548e-09 6.06903070e-10 1.60757680e-09] [-1.00486548e-09 -6.06903070e-10 1.60757680e-09] [ 2.16606866e-09 -2.33694488e-09 5.12955708e-09] [-2.16606866e-09 2.33694488e-09 5.12955708e-09] [-2.16606866e-09 -2.33694488e-09 -5.12955708e-09] [ 2.16606866e-09 2.33694488e-09 -5.12955708e-09] [ 2.16606866e-09 -2.33694488e-09 5.12955708e-09] [-2.16606866e-09 2.33694488e-09 5.12955708e-09] [-2.16606866e-09 -2.33694488e-09 -5.12955708e-09] [ 2.16606866e-09 2.33694488e-09 -5.12955708e-09] [-8.19813598e-10 -2.90788254e-09 -5.07796320e-09] [ 8.19813598e-10 2.90788254e-09 -5.07796320e-09] [ 8.19813598e-10 -2.90788254e-09 5.07796320e-09] [-8.19813598e-10 2.90788254e-09 5.07796320e-09] [-8.19813598e-10 -2.90788254e-09 -5.07796320e-09] [ 8.19813598e-10 2.90788254e-09 -5.07796320e-09] [ 8.19813598e-10 -2.90788254e-09 5.07796320e-09] [-8.19813598e-10 2.90788254e-09 5.07796320e-09] [ 2.14809484e-10 -1.27776552e-09 2.07535480e-09] [-2.14809484e-10 1.27776552e-09 2.07535480e-09] [-2.14809484e-10 -1.27776552e-09 -2.07535480e-09] [ 2.14809484e-10 1.27776552e-09 -2.07535480e-09] [ 2.14809484e-10 -1.27776552e-09 2.07535480e-09] [-2.14809484e-10 1.27776552e-09 2.07535480e-09] [-2.14809484e-10 -1.27776552e-09 -2.07535480e-09] [ 2.14809484e-10 1.27776552e-09 -2.07535480e-09] [ 9.16897614e-10 -7.18193863e-09 5.16666330e-09] [-9.16897614e-10 7.18193863e-09 5.16666330e-09] [-9.16897614e-10 -7.18193863e-09 -5.16666330e-09] [ 9.16897614e-10 7.18193863e-09 -5.16666330e-09] [ 9.16897614e-10 -7.18193863e-09 5.16666330e-09] [-9.16897614e-10 7.18193863e-09 5.16666330e-09] [-9.16897614e-10 -7.18193863e-09 -5.16666330e-09] [ 9.16897614e-10 7.18193863e-09 -5.16666330e-09] [ 6.64614913e-09 3.74187490e-09 -3.70818574e-09] [-6.64614913e-09 -3.74187490e-09 -3.70818574e-09] [-6.64614913e-09 3.74187490e-09 3.70818574e-09] [ 6.64614913e-09 -3.74187490e-09 3.70818574e-09] [ 6.64614913e-09 3.74187490e-09 -3.70818574e-09] [-6.64614913e-09 -3.74187490e-09 -3.70818574e-09] [-6.64614913e-09 3.74187490e-09 3.70818574e-09] [ 6.64614913e-09 -3.74187490e-09 3.70818574e-09] [-7.65514953e-09 5.11112961e-09 2.84759249e-09] [ 7.65514953e-09 -5.11112961e-09 2.84759249e-09] [ 7.65514953e-09 5.11112961e-09 -2.84759249e-09] [-7.65514953e-09 -5.11112961e-09 -2.84759249e-09] [-7.65514953e-09 5.11112961e-09 2.84759249e-09] [ 7.65514953e-09 -5.11112961e-09 2.84759249e-09] [ 7.65514953e-09 5.11112961e-09 -2.84759249e-09] [-7.65514953e-09 -5.11112961e-09 -2.84759249e-09] [ 5.88069531e-10 -2.01751347e-09 -4.19337758e-09] [-5.88069531e-10 2.01751347e-09 -4.19337758e-09] [-5.88069531e-10 -2.01751347e-09 4.19337758e-09] [ 5.88069531e-10 2.01751347e-09 4.19337758e-09] [ 5.88069531e-10 -2.01751347e-09 -4.19337758e-09] [-5.88069531e-10 2.01751347e-09 -4.19337758e-09] [-5.88069531e-10 -2.01751347e-09 4.19337758e-09] [ 5.88069531e-10 2.01751347e-09 4.19337758e-09]] stress = [-1.33644367e-11 1.54345478e-11 -7.39919491e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5568292963190604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0